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UNKNOWN STEREO
MCULE-5401034498-1
Structure
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- InChI:
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MCULE-9607439824-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5401034498-1.sdf |
| SMILES | MCULE-5401034498-1.smiles |
| Standard InChI | MCULE-5401034498-1.inchi |
| InChIKey | MCULE-5401034498-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-855059457 | Toronto Research | In stock | 90 | As a main component | in stock |
| P-855051482 | Toronto Research | In stock | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 887.125 |
| logP | 4.5783 |
| H-bond acceptors | 14 |
| H-bond donors | 3 |
| Rotatable bonds | 9 |
| PSA | 166.44 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 237.998 |
| Atoms | 139 |
| Rings | 7 |
| Heavy atoms | 63 |
| Hydrogen atoms | 76 |
| Heteroatoms | 14 |
| N/O atoms | 14 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 20 |
| R/S chiral centers | 20 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 3 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 3 |
| Undefined stereo double bonds | 0 |
